tert-butyl 4-[(E)-4-methoxy-4-oxobut-2-enyl]-1,4-diazepane-1-carboxylate

C15H26N2O4 — CID 177230547

IUPACtert-butyl 4-[(E)-4-methoxy-4-oxobut-2-enyl]-1,4-diazepane-1-carboxylate
SMILESCOC(=O)/C=C/CN1CCCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H26N2O4/c1-15(2,3)21-14(19)17-10-6-9-16(11-12-17)8-5-7-13(18)20-4/h5,7H,6,8-12H2,1-4H3/b7-5+
InChIKeyARYNTNAXWAPAJM-FNORWQNLSA-N
MW298.38 g/mol
LogP1.66
Rot. Bonds3

About tert-butyl 4-[(E)-4-methoxy-4-oxobut-2-enyl]-1,4-diazepane-1-carboxylate

tert-butyl 4-[(E)-4-methoxy-4-oxobut-2-enyl]-1,4-diazepane-1-carboxylate (PubChem CID 177230547) has the molecular formula C15H26N2O4 and a molecular weight of 298.38 g/mol. Its IUPAC name is tert-butyl 4-[(E)-4-methoxy-4-oxobut-2-enyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(E)-4-methoxy-4-oxobut-2-enyl]-1,4-diazepane-1-carboxylate
PubChem CID177230547
Molecular FormulaC15H26N2O4
Molecular Weight298.38 g/mol
Exact Mass298.19
IUPAC Nametert-butyl 4-[(E)-4-methoxy-4-oxobut-2-enyl]-1,4-diazepane-1-carboxylate
SMILESCOC(=O)/C=C/CN1CCCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H26N2O4/c1-15(2,3)21-14(19)17-10-6-9-16(11-12-17)8-5-7-13(18)20-4/h5,7H,6,8-12H2,1-4H3/b7-5+
InChIKeyARYNTNAXWAPAJM-FNORWQNLSA-N
XLogP1.66
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl 4-[(E)-4-methoxy-4-oxobut-2-enyl]-1,4-diazepane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-(3-methoxycarbonylpent-2-enyl)-1,4-diazepane-1-carboxylate
CID 104933585
tert-butyl 4-(2-bromoethyl)-1,4-diazepane-1-carboxylate
CID 114293385
tert-butyl 4-[(E)-3-methoxy-3-oxoprop-1-enyl]piperazine-1-carboxylate
CID 114518397
tert-butyl azetidine-1-carboxylate iodide
CID 86693715
3-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]propanoic acid
CID 18526454
tert-butyl 4-[2-(dimethylamino)ethyl]-1,4-diazepane-1-carboxylate
CID 176806608
tert-butyl 4-ethylpiperazine-1-carboxylate
CID 21224793
tert-butyl 4-(3-amino-2-methylpropyl)-1,4-diazepane-1-carboxylate
CID 43252008
8-O-tert-butyl 1-O-ethyl 4,11-bis(prop-2-ynyl)-1,4,8,11-tetrazacyclotetradecane-1,8-dicarboxylate
CID 123353310
tert-butyl 4-(2,3-diamino-3-oxopropyl)-1,4-diazepane-1-carboxylate
CID 114518384
tert-butyl azacyclopentadecane-1-carboxylate
CID 11771344
tert-butyl pyrrolidine-1-carboxylate;ethane;methanol
CID 142181784

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(E)-4-methoxy-4-oxobut-2-enyl]-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[(E)-4-methoxy-4-oxobut-2-enyl]-1,4-diazepane-1-carboxylate (CID 177230547) is tert-butyl 4-[(E)-4-methoxy-4-oxobut-2-enyl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(E)-4-methoxy-4-oxobut-2-enyl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(E)-4-methoxy-4-oxobut-2-enyl]-1,4-diazepane-1-carboxylate is COC(=O)/C=C/CN1CCCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(E)-4-methoxy-4-oxobut-2-enyl]-1,4-diazepane-1-carboxylate?
The InChIKey is ARYNTNAXWAPAJM-FNORWQNLSA-N. The full InChI is InChI=1S/C15H26N2O4/c1-15(2,3)21-14(19)17-10-6-9-16(11-12-17)8-5-7-13(18)20-4/h5,7H,6,8-12H2,1-4H3/b7-5+.
What are the key properties of tert-butyl 4-[(E)-4-methoxy-4-oxobut-2-enyl]-1,4-diazepane-1-carboxylate?
tert-butyl 4-[(E)-4-methoxy-4-oxobut-2-enyl]-1,4-diazepane-1-carboxylate has a molecular weight of 298.38 g/mol, XLogP of 1.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(E)-4-methoxy-4-oxobut-2-enyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 177230547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).